PubChemLite - Schembl4490149 (C24H23FIN3O4S)

Structural Information

Molecular Formula

SMILES

C1CCC2C(CC1)N(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)I)CC5=CC=C(C=C5)F

InChI

InChI=1S/C24H23FIN3O4S/c25-15-8-6-14(7-9-15)13-29-19-5-3-1-2-4-17(19)22(30)21(24(29)31)23-27-18-11-10-16(26)12-20(18)34(32,33)28-23/h6-12,17,19,30H,1-5,13H2,(H,27,28)

InChIKey

RLUJEVDPBJVQLD-UHFFFAOYSA-N

Compound name

1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(7-iodo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	596.05108	212.9
[M+Na]+	618.03302	213.2
[M-H]-	594.03652	209.8
[M+NH4]+	613.07762	214.5
[M+K]+	634.00696	215.4
[M+H-H2O]+	578.04106	198.4
[M+HCOO]-	640.04200	211.9
[M+CH3COO]-	654.05765	214.2
[M+Na-2H]-	616.01847	202.1
[M]+	595.04325	204.6
[M]-	595.04435	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.05108

212.9

[M+Na]+

618.03302

213.2

[M-H]-

594.03652

209.8

[M+NH4]+

613.07762

214.5

[M+K]+

634.00696

215.4

[M+H-H2O]+

578.04106

198.4

[M+HCOO]-

640.04200

211.9

[M+CH3COO]-

654.05765

214.2

[M+Na-2H]-

616.01847

202.1

[M]+

595.04325

204.6

[M]-

595.04435

204.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4490149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe